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NCID-ZINC05579282

 MMsINC code: MMs02477541
Type: Neutral
Formula: C8H7ClN4O4S3
SMILES:   Clc1ccc(S(=O)(=O)Nc2sc(S(=O)(=O)N)nn2)cc1
InChI:   InChI=1/C8H7ClN4O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,(H,11,13)(H2,10,14,15)

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Potential Energy
Epot(MMFF94)=8.81945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.819 g/mol  logS: -4.54757  SlogP: 0.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905528  Sterimol/B1: 3.03045  Sterimol/B2: 4.49584  Sterimol/B3: 4.49876
  Sterimol/B4: 6.00806  Sterimol/L: 13.1472 
 
 Surface and Volume Properties
  Accessible surface: 499.823  Positive charged surface: 168.961  Negative charged surface: 330.861  Volume: 244.75
  Hydrophobic surface: 239.011  Hydrophilic surface: 260.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02477542
NCID-ZINC05579282